REMARK Name = BDB035462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.180 1.250 -0.685 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.399 1.904 -0.894 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.674 3.087 -0.970 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.425 0.864 -1.038 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.783 1.014 -1.254 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.567 -0.145 -1.351 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.950 -1.414 -1.234 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.564 -1.549 -1.017 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.817 -0.379 -0.919 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.352 -0.197 -0.686 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.535 1.625 -0.095 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -2.247 1.081 -0.319 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.085 1.864 -0.468 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.224 3.250 -0.384 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.469 3.830 -0.142 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.598 3.029 0.007 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -4.866 0.714 0.063 0.00 0.00 +0.081 C ATOM 18 C LIG 1 -5.258 0.336 1.535 0.00 0.00 +0.105 C ATOM 19 N LIG 1 -4.511 -0.943 1.347 0.00 0.00 -0.292 NA ATOM 20 C LIG 1 -4.798 -0.844 -0.106 0.00 0.00 +0.105 C BRANCH 17 23 ATOM 21 C LIG 1 -5.056 1.285 -3.093 0.00 0.00 +0.151 C ATOM 22 N LIG 1 -6.093 1.536 -2.130 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -6.060 1.315 -0.780 0.00 0.00 +0.146 A ATOM 24 N LIG 1 -7.206 1.698 -0.258 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 -8.000 2.168 -1.277 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 -7.317 2.069 -2.393 0.00 0.00 +0.224 A ENDBRANCH 17 23 BRANCH 19 27 ATOM 27 C LIG 1 -5.228 -2.068 1.965 0.00 0.00 +0.108 C ATOM 28 C LIG 1 -4.408 -3.357 1.817 0.00 0.00 +0.181 C ATOM 29 O LIG 1 -4.386 -3.548 3.256 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 -4.846 -2.182 3.447 0.00 0.00 +0.181 C ENDBRANCH 19 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 1.912 -2.898 -0.881 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.385 -3.092 0.358 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.875 -3.055 -1.751 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.753 -3.942 -1.106 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 6.059 -0.035 -1.564 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.797 0.447 -0.398 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.403 1.335 -0.092 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 7.025 -0.542 0.674 0.00 0.00 +0.017 C ATOM 39 C LIG 1 5.884 -0.493 1.727 0.00 0.00 +0.022 C ATOM 40 C LIG 1 6.655 0.606 2.482 0.00 0.00 +0.004 C ATOM 41 C LIG 1 7.927 0.164 1.735 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.561 -1.890 0.233 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8